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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:56:21 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041267

Secondary Accession Numbers

HMDB41267

Metabolite Identification

Common Name

Quercetin 3-(6''-sinapoylsophorotrioside)

Description

Quercetin 3-(6''-sinapoylsophorotrioside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-(6''-sinapoylsophorotrioside) has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make quercetin 3-(6''-sinapoylsophorotrioside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 3-(6''-sinapoylsophorotrioside).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061312312D          

 70 76  0  0  0  0            999 V2000
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
 15  3  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  4  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  5  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 22  7  1  0  0  0  0
 23  8  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27  6  1  0  0  0  0
 28 20  2  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 28  1  0  0  0  0
 34 32  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 16  1  0  0  0  0
 39 33  1  0  0  0  0
 39 38  2  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 41  1  0  0  0  0
 44 40  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
 47 17  1  0  0  0  0
 48 18  1  0  0  0  0
 49 19  1  0  0  0  0
 50 20  1  0  0  0  0
 51 27  2  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  1  0  0  0  0
 56 33  2  0  0  0  0
 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  1  0  0  0  0
 60 37  1  0  0  0  0
 61  1  1  0  0  0  0
 61 22  1  0  0  0  0
 62  2  1  0  0  0  0
 62 23  1  0  0  0  0
 63 14  1  0  0  0  0
 63 27  1  0  0  0  0
 64 21  1  0  0  0  0
 64 38  1  0  0  0  0
 65 24  1  0  0  0  0
 65 43  1  0  0  0  0
 66 25  1  0  0  0  0
 66 44  1  0  0  0  0
 67 26  1  0  0  0  0
 67 42  1  0  0  0  0
 68 39  1  0  0  0  0
 68 43  1  0  0  0  0
 69 40  1  0  0  0  0
 69 42  1  0  0  0  0
 70 41  1  0  0  0  0
 70 44  1  0  0  0  0
M  END

HMDB0041267
     RDKit          3D
Quercetin 3-(6''-sinapoylsophorotrioside)
120126  0  0  0  0  0  0  0  0999 V2000
    9.8791    0.8314    2.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0523    0.5761    1.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1114    0.9526    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0804    1.6292   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1314    2.0131   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095    2.5877   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    2.4095   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    2.8458   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515    3.5461   -2.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    2.4642   -1.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092    2.6420   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    1.5970   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    1.5063    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.2304    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    0.1935    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -0.5269    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    0.0472    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -0.8480    0.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636   -0.3264    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -0.7868   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    0.2099   -1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0904    0.0010   -2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1197    0.6594   -1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0097    1.6490   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953    2.3807   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    3.4034    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0724    3.7170    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    4.7320    2.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793    2.9858    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4206    3.2503    1.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567    1.9898    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3628    0.4033   -2.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6411   -0.4247   -3.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9602   -0.6231   -3.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2633   -1.5144   -4.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6188   -1.6359   -4.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2783   -2.1865   -5.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9323   -2.0085   -4.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9717   -2.7035   -5.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6463   -1.1231   -3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -0.8937   -3.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975   -1.4745   -3.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310   -1.7845   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -2.7065    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6552   -3.9906    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0253   -3.8764    0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535   -2.1199    1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -2.6240    2.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -0.6004    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835   -0.0499    2.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    0.2719    2.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -0.8008    3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -0.2762    4.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    0.3999    4.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -1.9563    2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095   -2.1935    3.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -1.9469    1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -2.7122    0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -0.2533    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -1.3555    2.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -0.6871    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.9879   -0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    0.2875   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -0.1256   -1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2712    1.7135   -2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3523    1.0311   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4641    0.7092   -2.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4780    0.4882   -2.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2298    0.6638   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791   -0.0197    0.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0004    1.8503    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524    0.7062    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8449    0.1416    3.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2226    1.8889    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9317    3.1152   -3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996    1.8361   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    3.6338   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    2.5350   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    1.7914    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -0.4568   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -0.7080   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    1.0497    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170    0.7603    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -1.3218   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683    2.1952   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826    3.9736    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
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 70120  1  0
M  END


  Mrv0541 05061312312D          

 70 76  0  0  0  0            999 V2000
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 70 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041267

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC3C(OC4C(OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)OC(CO)C(O)C4O)OC(CO)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)52)3-6-27(51)63-14-26-32(55)34(57)37(60)42(67-26)69-40-35(58)30(53)25(13-46)66-44(40)70-41-36(59)31(54)24(12-45)65-43(41)68-39-33(56)28-20(50)10-17(47)11-21(28)64-38(39)16-4-5-18(48)19(49)9-16/h3-11,24-26,30-32,34-37,40-50,52-55,57-60H,12-14H2,1-2H3/b6-3+

> <INCHI_KEY>
XGPMZWIBBAEMRZ-ZZXKWVIFSA-N

> <FORMULA>
C44H50O26

> <MOLECULAR_WEIGHT>
994.8522

> <EXACT_MASS>
994.259031772

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
95.26996104895844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-1.2715237223333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.392805420740627

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.43335431697286

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855133223890784

> <JCHEM_POLAR_SURFACE_AREA>
409.6600000000002

> <JCHEM_REFRACTIVITY>
228.57710000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041267
     RDKit          3D
Quercetin 3-(6''-sinapoylsophorotrioside)
120126  0  0  0  0  0  0  0  0999 V2000
    9.8791    0.8314    2.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0523    0.5761    1.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1114    0.9526    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0804    1.6292   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1314    2.0131   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
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HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
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HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
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HETATM   26  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
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HETATM   40  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
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HETATM   42  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
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HETATM   50  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      26.674   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      24.006   1.540   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      26.674  -3.080   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   61                                                            
CONECT    2   62                                                            
CONECT    3    6   15                                                       
CONECT    4    5   16                                                       
CONECT    5    4   18                                                       
CONECT    6    3   27                                                       
CONECT    7   15   22                                                       
CONECT    8   15   23                                                       
CONECT    9   16   19                                                       
CONECT   10   17   20                                                       
CONECT   11   17   21                                                       
CONECT   12   24   45                                                       
CONECT   13   25   46                                                       
CONECT   14   26   63                                                       
CONECT   15    3    7    8                                                  
CONECT   16    4    9   38                                                  
CONECT   17   10   11   47                                                  
CONECT   18    5   19   48                                                  
CONECT   19    9   18   49                                                  
CONECT   20   10   28   50                                                  
CONECT   21   11   28   64                                                  
CONECT   22    7   29   61                                                  
CONECT   23    8   29   62                                                  
CONECT   24   12   31   65                                                  
CONECT   25   13   30   66                                                  
CONECT   26   14   32   67                                                  
CONECT   27    6   51   63                                                  
CONECT   28   20   21   33                                                  
CONECT   29   22   23   52                                                  
CONECT   30   25   35   53                                                  
CONECT   31   24   36   54                                                  
CONECT   32   26   34   55                                                  
CONECT   33   28   39   56                                                  
CONECT   34   32   37   57                                                  
CONECT   35   30   40   58                                                  
CONECT   36   31   41   59                                                  
CONECT   37   34   42   60                                                  
CONECT   38   16   39   64                                                  
CONECT   39   33   38   68                                                  
CONECT   40   35   44   69                                                  
CONECT   41   36   43   70                                                  
CONECT   42   37   67   69                                                  
CONECT   43   41   65   68                                                  
CONECT   44   40   66   70                                                  
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   27                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
CONECT   61    1   22                                                       
CONECT   62    2   23                                                       
CONECT   63   14   27                                                       
CONECT   64   21   38                                                       
CONECT   65   24   43                                                       
CONECT   66   25   44                                                       
CONECT   67   26   42                                                       
CONECT   68   39   43                                                       
CONECT   69   40   42                                                       
CONECT   70   41   44                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  152    0
END

COMPND    HMDB0041267
HETATM    1  C1  UNL     1       9.879   0.831   2.627  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.052   0.576   1.841  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.111   0.953   0.513  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.080   1.629  -0.127  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.131   2.013  -1.438  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.910   2.588  -2.095  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.760   2.410  -1.500  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.426   2.846  -1.894  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.152   3.546  -2.887  1.00  0.00           O  
HETATM   10  O3  UNL     1       5.362   2.464  -1.140  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.009   2.642  -1.154  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.562   1.597  -0.102  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.249   1.506   0.142  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.946   0.230   0.686  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.796   0.193   1.442  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.246  -0.527   0.829  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.563   0.047   1.174  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.566  -0.848   0.953  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.764  -0.326   0.432  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.206  -0.787  -0.868  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.780   0.210  -1.737  1.00  0.00           O  
HETATM   22  C15 UNL     1      -6.090   0.001  -2.206  1.00  0.00           C  
HETATM   23  C16 UNL     1      -7.120   0.659  -1.628  1.00  0.00           C  
HETATM   24  C17 UNL     1      -7.010   1.649  -0.561  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.895   2.381  -0.251  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.898   3.403   0.703  1.00  0.00           C  
HETATM   27  C20 UNL     1      -7.072   3.717   1.389  1.00  0.00           C  
HETATM   28  O8  UNL     1      -7.046   4.732   2.327  1.00  0.00           O  
HETATM   29  C21 UNL     1      -8.179   2.986   1.083  1.00  0.00           C  
HETATM   30  O9  UNL     1      -9.421   3.250   1.716  1.00  0.00           O  
HETATM   31  C22 UNL     1      -8.157   1.990   0.150  1.00  0.00           C  
HETATM   32  O10 UNL     1      -8.363   0.403  -2.077  1.00  0.00           O  
HETATM   33  C23 UNL     1      -8.641  -0.425  -3.034  1.00  0.00           C  
HETATM   34  C24 UNL     1      -9.960  -0.623  -3.439  1.00  0.00           C  
HETATM   35  C25 UNL     1     -10.263  -1.514  -4.482  1.00  0.00           C  
HETATM   36  O11 UNL     1     -11.619  -1.636  -4.806  1.00  0.00           O  
HETATM   37  C26 UNL     1      -9.278  -2.186  -5.103  1.00  0.00           C  
HETATM   38  C27 UNL     1      -7.932  -2.009  -4.717  1.00  0.00           C  
HETATM   39  O12 UNL     1      -6.972  -2.704  -5.368  1.00  0.00           O  
HETATM   40  C28 UNL     1      -7.646  -1.123  -3.680  1.00  0.00           C  
HETATM   41  C29 UNL     1      -6.363  -0.894  -3.244  1.00  0.00           C  
HETATM   42  O13 UNL     1      -5.397  -1.475  -3.757  1.00  0.00           O  
HETATM   43  O14 UNL     1      -5.231  -1.784  -0.779  1.00  0.00           O  
HETATM   44  C30 UNL     1      -4.907  -2.706   0.198  1.00  0.00           C  
HETATM   45  C31 UNL     1      -5.655  -3.991   0.100  1.00  0.00           C  
HETATM   46  O15 UNL     1      -7.025  -3.876   0.214  1.00  0.00           O  
HETATM   47  C32 UNL     1      -5.053  -2.120   1.580  1.00  0.00           C  
HETATM   48  O16 UNL     1      -4.000  -2.624   2.320  1.00  0.00           O  
HETATM   49  C33 UNL     1      -4.859  -0.600   1.506  1.00  0.00           C  
HETATM   50  O17 UNL     1      -4.483  -0.050   2.705  1.00  0.00           O  
HETATM   51  O18 UNL     1      -1.504   0.272   2.591  1.00  0.00           O  
HETATM   52  C34 UNL     1      -1.341  -0.801   3.384  1.00  0.00           C  
HETATM   53  C35 UNL     1      -0.807  -0.276   4.740  1.00  0.00           C  
HETATM   54  O19 UNL     1       0.368   0.400   4.647  1.00  0.00           O  
HETATM   55  C36 UNL     1      -0.538  -1.956   2.899  1.00  0.00           C  
HETATM   56  O20 UNL     1       0.509  -2.194   3.788  1.00  0.00           O  
HETATM   57  C37 UNL     1      -0.207  -1.947   1.471  1.00  0.00           C  
HETATM   58  O21 UNL     1      -1.165  -2.712   0.755  1.00  0.00           O  
HETATM   59  C38 UNL     1       3.149  -0.253   1.416  1.00  0.00           C  
HETATM   60  O22 UNL     1       2.967  -1.356   2.232  1.00  0.00           O  
HETATM   61  C39 UNL     1       4.199  -0.687   0.387  1.00  0.00           C  
HETATM   62  O23 UNL     1       4.051  -1.988  -0.021  1.00  0.00           O  
HETATM   63  C40 UNL     1       4.061   0.287  -0.749  1.00  0.00           C  
HETATM   64  O24 UNL     1       3.288  -0.126  -1.793  1.00  0.00           O  
HETATM   65  C41 UNL     1      11.271   1.713  -2.155  1.00  0.00           C  
HETATM   66  C42 UNL     1      12.352   1.031  -1.582  1.00  0.00           C  
HETATM   67  O25 UNL     1      13.464   0.709  -2.197  1.00  0.00           O  
HETATM   68  C43 UNL     1      14.478   0.488  -2.965  1.00  0.00           C  
HETATM   69  C44 UNL     1      12.230   0.664  -0.225  1.00  0.00           C  
HETATM   70  O26 UNL     1      13.279  -0.020   0.407  1.00  0.00           O  
HETATM   71  H1  UNL     1      10.000   1.850   3.082  1.00  0.00           H  
HETATM   72  H2  UNL     1       8.952   0.706   2.078  1.00  0.00           H  
HETATM   73  H3  UNL     1       9.845   0.142   3.507  1.00  0.00           H  
HETATM   74  H4  UNL     1       9.223   1.889   0.494  1.00  0.00           H  
HETATM   75  H5  UNL     1       8.932   3.115  -3.001  1.00  0.00           H  
HETATM   76  H6  UNL     1       7.800   1.836  -0.567  1.00  0.00           H  
HETATM   77  H7  UNL     1       3.727   3.634  -0.722  1.00  0.00           H  
HETATM   78  H8  UNL     1       3.465   2.535  -2.092  1.00  0.00           H  
HETATM   79  H9  UNL     1       4.223   1.791   0.754  1.00  0.00           H  
HETATM   80  H10 UNL     1       1.741  -0.457  -0.189  1.00  0.00           H  
HETATM   81  H11 UNL     1      -0.004  -0.708  -0.237  1.00  0.00           H  
HETATM   82  H12 UNL     1      -1.713   1.050   0.724  1.00  0.00           H  
HETATM   83  H13 UNL     1      -3.617   0.760   0.410  1.00  0.00           H  
HETATM   84  H14 UNL     1      -3.452  -1.322  -1.461  1.00  0.00           H  
HETATM   85  H15 UNL     1      -4.968   2.195  -0.768  1.00  0.00           H  
HETATM   86  H16 UNL     1      -4.983   3.974   0.916  1.00  0.00           H  
HETATM   87  H17 UNL     1      -7.895   4.931   2.829  1.00  0.00           H  
HETATM   88  H18 UNL     1      -9.848   2.344   2.087  1.00  0.00           H  
HETATM   89  H19 UNL     1      -9.059   1.394  -0.068  1.00  0.00           H  
HETATM   90  H20 UNL     1     -10.731  -0.069  -2.948  1.00  0.00           H  
HETATM   91  H21 UNL     1     -12.348  -1.132  -4.357  1.00  0.00           H  
HETATM   92  H22 UNL     1      -9.500  -2.871  -5.901  1.00  0.00           H  
HETATM   93  H23 UNL     1      -6.010  -2.786  -5.340  1.00  0.00           H  
HETATM   94  H24 UNL     1      -3.819  -2.925   0.046  1.00  0.00           H  
HETATM   95  H25 UNL     1      -5.441  -4.516  -0.878  1.00  0.00           H  
HETATM   96  H26 UNL     1      -5.269  -4.670   0.911  1.00  0.00           H  
HETATM   97  H27 UNL     1      -7.334  -4.734   0.662  1.00  0.00           H  
HETATM   98  H28 UNL     1      -5.982  -2.409   2.074  1.00  0.00           H  
HETATM   99  H29 UNL     1      -4.226  -3.028   3.171  1.00  0.00           H  
HETATM  100  H30 UNL     1      -5.829  -0.174   1.229  1.00  0.00           H  
HETATM  101  H31 UNL     1      -4.671   0.891   2.810  1.00  0.00           H  
HETATM  102  H32 UNL     1      -2.391  -1.143   3.703  1.00  0.00           H  
HETATM  103  H33 UNL     1      -1.612   0.439   5.089  1.00  0.00           H  
HETATM  104  H34 UNL     1      -0.715  -1.122   5.450  1.00  0.00           H  
HETATM  105  H35 UNL     1       0.286   1.382   4.860  1.00  0.00           H  
HETATM  106  H36 UNL     1      -1.212  -2.871   3.062  1.00  0.00           H  
HETATM  107  H37 UNL     1       0.339  -2.937   4.421  1.00  0.00           H  
HETATM  108  H38 UNL     1       0.751  -2.430   1.260  1.00  0.00           H  
HETATM  109  H39 UNL     1      -0.931  -2.700  -0.195  1.00  0.00           H  
HETATM  110  H40 UNL     1       3.561   0.545   2.101  1.00  0.00           H  
HETATM  111  H41 UNL     1       2.967  -1.157   3.183  1.00  0.00           H  
HETATM  112  H42 UNL     1       5.188  -0.555   0.887  1.00  0.00           H  
HETATM  113  H43 UNL     1       3.414  -2.489   0.513  1.00  0.00           H  
HETATM  114  H44 UNL     1       5.088   0.465  -1.144  1.00  0.00           H  
HETATM  115  H45 UNL     1       3.090   0.574  -2.426  1.00  0.00           H  
HETATM  116  H46 UNL     1      11.354   1.988  -3.172  1.00  0.00           H  
HETATM  117  H47 UNL     1      15.354  -0.069  -2.443  1.00  0.00           H  
HETATM  118  H48 UNL     1      15.018   1.369  -3.396  1.00  0.00           H  
HETATM  119  H49 UNL     1      14.286  -0.158  -3.871  1.00  0.00           H  
HETATM  120  H50 UNL     1      14.091  -0.240  -0.130  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3
CONECT    3    4    4   69
CONECT    4    5   74
CONECT    5    6   65   65
CONECT    6    7    7   75
CONECT    7    8   76
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   77   78
CONECT   12   13   63   79
CONECT   13   14
CONECT   14   15   59   80
CONECT   15   16
CONECT   16   17   57   81
CONECT   17   18   51   82
CONECT   18   19
CONECT   19   20   49   83
CONECT   20   21   43   84
CONECT   21   22
CONECT   22   23   23   41
CONECT   23   24   32
CONECT   24   25   25   31
CONECT   25   26   85
CONECT   26   27   27   86
CONECT   27   28   29
CONECT   28   87
CONECT   29   30   31   31
CONECT   30   88
CONECT   31   89
CONECT   32   33
CONECT   33   34   34   40
CONECT   34   35   90
CONECT   35   36   37   37
CONECT   36   91
CONECT   37   38   92
CONECT   38   39   40   40
CONECT   39   93
CONECT   40   41
CONECT   41   42   42
CONECT   43   44
CONECT   44   45   47   94
CONECT   45   46   95   96
CONECT   46   97
CONECT   47   48   49   98
CONECT   48   99
CONECT   49   50  100
CONECT   50  101
CONECT   51   52
CONECT   52   53   55  102
CONECT   53   54  103  104
CONECT   54  105
CONECT   55   56   57  106
CONECT   56  107
CONECT   57   58  108
CONECT   58  109
CONECT   59   60   61  110
CONECT   60  111
CONECT   61   62   63  112
CONECT   62  113
CONECT   63   64  114
CONECT   64  115
CONECT   65   66  116
CONECT   66   67   69   69
CONECT   67   68
CONECT   68  117  118  119
CONECT   69   70
CONECT   70  120
END

HMDB0041267
     RDKit          3D
Quercetin 3-(6''-sinapoylsophorotrioside)
120126  0  0  0  0  0  0  0  0999 V2000
    9.8791    0.8314    2.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0523    0.5761    1.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1114    0.9526    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0804    1.6292   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1314    2.0131   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095    2.5877   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    2.4095   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    2.8458   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515    3.5461   -2.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    2.4642   -1.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092    2.6420   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    1.5970   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    1.5063    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.2304    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    0.1935    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -0.5269    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    0.0472    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -0.8480    0.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636   -0.3264    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₄₄H₅₀O₂₆

Average Molecular Weight

994.8522

Monoisotopic Molecular Weight

994.259031772

IUPAC Name

[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OCC2OC(OC3C(OC4C(OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)OC(CO)C(O)C4O)OC(CO)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)52)3-6-27(51)63-14-26-32(55)34(57)37(60)42(67-26)69-40-35(58)30(53)25(13-46)66-44(40)70-41-36(59)31(54)24(12-45)65-43(41)68-39-33(56)28-20(50)10-17(47)11-21(28)64-38(39)16-4-5-18(48)19(49)9-16/h3-11,24-26,30-32,34-37,40-50,52-55,57-60H,12-14H2,1-2H3/b6-3+

InChI Key

XGPMZWIBBAEMRZ-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
Methoxyphenol
M-dimethoxybenzene
1-benzopyran
Dimethoxybenzene
Benzopyran
Styrene
Phenol ether
Methoxybenzene
Anisole
Phenoxy compound
Catechol
Phenol
Pyranone
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041267)
Cytoplasm (HMDB: HMDB0041267)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041267)

Source

Exogenous

Food

Food (HMDB: HMDB0041267)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0041267)
Fabaceae (HMDB: HMDB0041267)

Not Available

Nutrient (HMDB: HMDB0041267)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.38 g/L	ALOGPS
logP	1	ALOGPS
logP	-1.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	409.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	228.58 m³·mol⁻¹	ChemAxon
Polarizability	95.27 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	303.04	30932474
DeepCCS	[M-H]-	301.145	30932474
DeepCCS	[M-2H]-	335.158	30932474
DeepCCS	[M+Na]+	309.178	30932474
AllCCS	[M+H]+	283.0	32859911
AllCCS	[M+H-H2O]+	283.6	32859911
AllCCS	[M+NH4]+	282.4	32859911
AllCCS	[M+Na]+	282.2	32859911
AllCCS	[M-H]-	279.4	32859911
AllCCS	[M+Na-2H]-	284.8	32859911
AllCCS	[M+HCOO]-	290.7	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-sinapoylsophorotrioside) 10V, Positive-QTOF	splash10-102a-0249705104-91b58ce5e5702f166502	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-sinapoylsophorotrioside) 20V, Positive-QTOF	splash10-0udi-0349502001-94c0e497cdd0c1daf469	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-sinapoylsophorotrioside) 40V, Positive-QTOF	splash10-0udi-0937301001-282d3ee7049281a1ae0c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-sinapoylsophorotrioside) 10V, Negative-QTOF	splash10-0pk9-0097333014-342a53b4aa75344733df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-sinapoylsophorotrioside) 20V, Negative-QTOF	splash10-11b9-0479312003-a0bab02f07aba727b7ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-sinapoylsophorotrioside) 40V, Negative-QTOF	splash10-0umr-0679100000-582acd0b60ff9db204dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-sinapoylsophorotrioside) 10V, Negative-QTOF	splash10-0006-0000000009-bb466a797625df7e8498	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-sinapoylsophorotrioside) 20V, Negative-QTOF	splash10-0f6x-0005000009-7ba23350eebe0a9018d9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-sinapoylsophorotrioside) 40V, Negative-QTOF	splash10-0udi-0019000001-69855db14b2e16a88328	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-sinapoylsophorotrioside) 10V, Positive-QTOF	splash10-0udi-0009000002-8724c63a86a5a542df37	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-sinapoylsophorotrioside) 20V, Positive-QTOF	splash10-0udk-0009000009-b72a979f199d3b1665bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-sinapoylsophorotrioside) 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021178

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753093

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Quercetin 3-(6''-sinapoylsophorotrioside) (HMDB0041267)

MOL for HMDB0041267 (Quercetin 3-(6''-sinapoylsophorotrioside))

3D MOL for HMDB0041267 (Quercetin 3-(6''-sinapoylsophorotrioside))

3D SDF for HMDB0041267 (Quercetin 3-(6''-sinapoylsophorotrioside))

3D-SDF for HMDB0041267 (Quercetin 3-(6''-sinapoylsophorotrioside))

PDB for HMDB0041267 (Quercetin 3-(6''-sinapoylsophorotrioside))

3D PDB for HMDB0041267 (Quercetin 3-(6''-sinapoylsophorotrioside))

SMILES for HMDB0041267 (Quercetin 3-(6''-sinapoylsophorotrioside))

INCHI for HMDB0041267 (Quercetin 3-(6''-sinapoylsophorotrioside))

Structure for HMDB0041267 (Quercetin 3-(6''-sinapoylsophorotrioside))

3D Structure for HMDB0041267 (Quercetin 3-(6''-sinapoylsophorotrioside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra